element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 09:37:10 -1.371290 15.236138 BFGS: 1 09:37:10 -21.029971 15.782961 BFGS: 2 09:37:10 -25.455226 6.382629 BFGS: 3 09:37:10 -30.277984 6.188306 BFGS: 4 09:37:10 -35.014261 5.354410 BFGS: 5 09:37:10 -38.338731 3.834339 BFGS: 6 09:37:10 -39.683926 4.555806 BFGS: 7 09:37:10 -39.956240 3.048578 BFGS: 8 09:37:10 -39.996315 2.499925 BFGS: 9 09:37:10 -40.003870 2.397859 BFGS: 10 09:37:10 -40.030569 2.099900 BFGS: 11 09:37:10 -40.086155 1.975223 BFGS: 12 09:37:10 -40.143816 1.869637 BFGS: 13 09:37:10 -40.204856 1.811273 BFGS: 14 09:37:10 -40.268191 1.769860 BFGS: 15 09:37:10 -40.332893 1.743804 BFGS: 16 09:37:10 -40.398233 1.726298 BFGS: 17 09:37:11 -40.463630 1.713866 BFGS: 18 09:37:11 -40.528627 1.704912 BFGS: 19 09:37:11 -40.592870 1.698361 BFGS: 20 09:37:11 -40.656095 1.693443 BFGS: 21 09:37:11 -40.718103 1.689601 BFGS: 22 09:37:11 -40.778696 1.686338 BFGS: 23 09:37:11 -40.837866 1.683732 BFGS: 24 09:37:11 -40.895578 1.681153 BFGS: 25 09:37:11 -40.951821 1.678556 BFGS: 26 09:37:11 -41.006604 1.675816 BFGS: 27 09:37:11 -41.059946 1.672868 BFGS: 28 09:37:11 -41.111878 1.669659 BFGS: 29 09:37:11 -41.162435 1.666158 BFGS: 30 09:37:11 -41.211655 1.662344 BFGS: 31 09:37:11 -41.259580 1.658206 BFGS: 32 09:37:11 -41.306253 1.653740 BFGS: 33 09:37:11 -41.351715 1.648946 BFGS: 34 09:37:11 -41.396011 1.643831 BFGS: 35 09:37:11 -41.439181 1.638402 BFGS: 36 09:37:11 -41.481267 1.632668 BFGS: 37 09:37:11 -41.522308 1.626641 BFGS: 38 09:37:11 -41.562344 1.620333 BFGS: 39 09:37:11 -41.601412 1.613759 BFGS: 40 09:37:11 -41.639549 1.606930 BFGS: 41 09:37:11 -41.676789 1.599862 BFGS: 42 09:37:11 -41.713165 1.592568 BFGS: 43 09:37:11 -41.748711 1.585063 BFGS: 44 09:37:11 -41.783456 1.577362 BFGS: 45 09:37:11 -41.817430 1.569477 BFGS: 46 09:37:11 -41.850662 1.561423 BFGS: 47 09:37:11 -41.883177 1.553214 BFGS: 48 09:37:11 -41.915001 1.544863 BFGS: 49 09:37:11 -41.946158 1.536384 BFGS: 50 09:37:11 -41.976672 1.527790 BFGS: 51 09:37:11 -42.006562 1.519093 BFGS: 52 09:37:11 -42.035851 1.510305 BFGS: 53 09:37:11 -42.064556 1.501438 BFGS: 54 09:37:12 -42.092695 1.492505 BFGS: 55 09:37:12 -42.120286 1.483516 BFGS: 56 09:37:12 -42.147309 1.474478 BFGS: 57 09:37:12 -42.173782 1.465212 BFGS: 58 09:37:12 -42.199781 1.456268 BFGS: 59 09:37:12 -42.225319 1.447120 BFGS: 60 09:37:12 -42.250365 1.438029 BFGS: 61 09:37:12 -42.274898 1.428943 BFGS: 62 09:37:12 -42.298931 1.419880 BFGS: 63 09:37:12 -42.322472 1.410846 BFGS: 64 09:37:12 -42.345533 1.401849 BFGS: 65 09:37:12 -42.368120 1.392893 BFGS: 66 09:37:12 -42.390242 1.383986 BFGS: 67 09:37:12 -42.411904 1.375131 BFGS: 68 09:37:12 -42.433111 1.366718 BFGS: 69 09:37:12 -42.453868 1.359833 BFGS: 70 09:37:12 -42.474177 1.353067 BFGS: 71 09:37:12 -42.494038 1.346232 BFGS: 72 09:37:12 -42.483290 1.313334 BFGS: 73 09:37:12 -42.502422 1.319244 BFGS: 74 09:37:12 -42.491011 1.291027 BFGS: 75 09:37:12 -42.509329 1.298044 BFGS: 76 09:37:12 -42.527126 1.297439 BFGS: 77 09:37:12 -42.544427 1.296295 BFGS: 78 09:37:12 -42.561252 1.294546 BFGS: 79 09:37:12 -42.577614 1.292369 BFGS: 80 09:37:12 -42.593524 1.289891 BFGS: 81 09:37:12 -42.608990 1.287208 BFGS: 82 09:37:12 -42.624019 1.284396 BFGS: 83 09:37:12 -42.638618 1.281509 BFGS: 84 09:37:12 -42.652794 1.278587 BFGS: 85 09:37:12 -42.666553 1.275659 BFGS: 86 09:37:12 -42.679905 1.272739 BFGS: 87 09:37:12 -42.692860 1.269835 BFGS: 88 09:37:12 -42.705430 1.266946 BFGS: 89 09:37:12 -42.717632 1.264062 BFGS: 90 09:37:12 -42.729483 1.261164 BFGS: 91 09:37:12 -42.741006 1.258229 BFGS: 92 09:37:12 -42.752229 1.255221 BFGS: 93 09:37:12 -42.763182 1.252099 BFGS: 94 09:37:12 -42.773779 1.245040 BFGS: 95 09:37:12 -42.784234 1.242517 BFGS: 96 09:37:12 -42.794532 1.238817 BFGS: 97 09:37:12 -42.804674 1.236209 BFGS: 98 09:37:12 -42.814870 1.236336 BFGS: 99 09:37:12 -42.825137 1.237885 BFGS: 100 09:37:12 -42.835541 1.238950 BFGS: 101 09:37:12 -42.846153 1.239386 BFGS: 102 09:37:12 -42.857042 1.239069 BFGS: 103 09:37:12 -42.868275 1.237879 BFGS: 104 09:37:13 -42.879912 1.235703 BFGS: 105 09:37:13 -42.892008 1.232443 BFGS: 106 09:37:13 -42.904607 1.228023 BFGS: 107 09:37:13 -42.917746 1.222392 BFGS: 108 09:37:13 -42.931447 1.215528 BFGS: 109 09:37:13 -42.945727 1.207441 BFGS: 110 09:37:13 -42.960591 1.198171 BFGS: 111 09:37:13 -42.991212 1.208316 BFGS: 112 09:37:13 -43.007166 1.187706 BFGS: 113 09:37:13 -43.023712 1.172303 BFGS: 114 09:37:13 -43.040819 1.157247 BFGS: 115 09:37:13 -43.058457 1.142233 BFGS: 116 09:37:13 -43.076600 1.127101 BFGS: 117 09:37:13 -43.095222 1.111801 BFGS: 118 09:37:13 -43.114299 1.096347 BFGS: 119 09:37:13 -43.133811 1.080789 BFGS: 120 09:37:13 -43.153736 1.065191 BFGS: 121 09:37:13 -43.174056 1.049623 BFGS: 122 09:37:13 -43.194756 1.034149 BFGS: 123 09:37:13 -43.215819 1.018826 BFGS: 124 09:37:13 -43.237234 1.003702 BFGS: 125 09:37:13 -43.258988 0.988811 BFGS: 126 09:37:13 -43.281072 0.974177 BFGS: 127 09:37:13 -43.303475 0.959810 BFGS: 128 09:37:13 -43.326189 0.945712 BFGS: 129 09:37:13 -43.349205 0.931871 BFGS: 130 09:37:13 -43.372514 0.918268 BFGS: 131 09:37:13 -43.396107 0.904877 BFGS: 132 09:37:13 -43.419974 0.891663 BFGS: 133 09:37:13 -43.444105 0.878591 BFGS: 134 09:37:13 -43.468486 0.865617 BFGS: 135 09:37:13 -43.493105 0.852702 BFGS: 136 09:37:13 -43.517945 0.839801 BFGS: 137 09:37:13 -43.542988 0.826875 BFGS: 138 09:37:13 -43.568217 0.813885 BFGS: 139 09:37:13 -43.593609 0.800797 BFGS: 140 09:37:13 -43.619129 0.785447 BFGS: 141 09:37:13 -43.644841 0.771905 BFGS: 142 09:37:13 -43.670661 0.758311 BFGS: 143 09:37:13 -43.696532 0.744660 BFGS: 144 09:37:13 -43.722423 0.730827 BFGS: 145 09:37:13 -43.748298 0.716814 BFGS: 146 09:37:13 -43.774127 0.702602 BFGS: 147 09:37:13 -43.799880 0.688199 BFGS: 148 09:37:13 -43.825529 0.673612 BFGS: 149 09:37:13 -43.851046 0.658851 BFGS: 150 09:37:13 -43.859491 0.644820 BFGS: 151 09:37:13 -43.884894 0.627505 BFGS: 152 09:37:13 -43.910050 0.612306 BFGS: 153 09:37:13 -43.934587 0.596844 BFGS: 154 09:37:13 -43.958978 0.581739 BFGS: 155 09:37:13 -43.982972 0.566352 BFGS: 156 09:37:14 -44.006733 0.551089 BFGS: 157 09:37:14 -44.030113 0.535631 BFGS: 158 09:37:14 -44.053186 0.520246 BFGS: 159 09:37:14 -44.075853 0.504735 BFGS: 160 09:37:14 -44.098155 0.489292 BFGS: 161 09:37:14 -44.120017 0.473763 BFGS: 162 09:37:14 -44.141465 0.458309 BFGS: 163 09:37:14 -44.162434 0.442789 BFGS: 164 09:37:14 -44.182948 0.427358 BFGS: 165 09:37:14 -44.202940 0.411862 BFGS: 166 09:37:14 -44.222423 0.392804 BFGS: 167 09:37:14 -44.241137 0.378148 BFGS: 168 09:37:14 -44.259376 0.363538 BFGS: 169 09:37:14 -44.277028 0.348648 BFGS: 170 09:37:14 -44.294181 0.333875 BFGS: 171 09:37:14 -44.310659 0.318713 BFGS: 172 09:37:14 -44.326644 0.303867 BFGS: 173 09:37:14 -44.341813 0.288357 BFGS: 174 09:37:14 -44.356578 0.273603 BFGS: 175 09:37:14 -44.370256 0.257578 BFGS: 176 09:37:14 -44.383760 0.243103 BFGS: 177 09:37:14 -44.395815 0.226667 BFGS: 178 09:37:14 -44.407787 0.211803 BFGS: 179 09:37:14 -44.418377 0.195639 BFGS: 180 09:37:14 -44.428561 0.179887 BFGS: 181 09:37:14 -44.437621 0.163794 BFGS: 182 09:37:14 -44.445881 0.147679 BFGS: 183 09:37:14 -44.453036 0.131714 BFGS: 184 09:37:14 -44.459290 0.115655 BFGS: 185 09:37:14 -44.464504 0.099821 BFGS: 186 09:37:14 -44.468883 0.084230 BFGS: 187 09:37:14 -44.472467 0.075618 BFGS: 188 09:37:14 -44.475849 0.132637 BFGS: 189 09:37:14 -44.479310 0.073392 BFGS: 190 09:37:14 -44.484495 0.140589 BFGS: 191 09:37:14 -44.488519 0.080899 BFGS: 192 09:37:14 -44.491739 0.079386 BFGS: 193 09:37:14 -44.494621 0.074363 BFGS: 194 09:37:14 -44.497087 0.074563 BFGS: 195 09:37:14 -44.499194 0.074712 BFGS: 196 09:37:14 -44.500949 0.074807 BFGS: 197 09:37:14 -44.502411 0.074822 BFGS: 198 09:37:14 -44.503683 0.074709 BFGS: 199 09:37:14 -44.504989 0.074350 BFGS: 200 09:37:14 -44.506851 0.073449 BFGS: 201 09:37:14 -44.510667 0.077996 BFGS: 202 09:37:14 -44.517408 0.086572 BFGS: 203 09:37:14 -44.522233 0.090478 BFGS: 204 09:37:15 -44.526632 0.093233 BFGS: 205 09:37:15 -44.530817 0.095286 BFGS: 206 09:37:15 -44.534847 0.096751 BFGS: 207 09:37:15 -44.538747 0.097699 BFGS: 208 09:37:15 -44.542528 0.098214 BFGS: 209 09:37:15 -44.546195 0.098365 BFGS: 210 09:37:15 -44.549753 0.098215 BFGS: 211 09:37:15 -44.553203 0.097815 BFGS: 212 09:37:15 -44.556547 0.097208 BFGS: 213 09:37:15 -44.559788 0.096428 BFGS: 214 09:37:15 -44.562927 0.095504 BFGS: 215 09:37:15 -44.565965 0.094458 BFGS: 216 09:37:15 -44.568904 0.093308 BFGS: 217 09:37:15 -44.571745 0.092070 BFGS: 218 09:37:15 -44.574491 0.090756 BFGS: 219 09:37:15 -44.577142 0.089375 BFGS: 220 09:37:15 -44.579700 0.087937 BFGS: 221 09:37:15 -44.582167 0.086448 BFGS: 222 09:37:15 -44.584544 0.084913 BFGS: 223 09:37:15 -44.586833 0.083337 BFGS: 224 09:37:15 -44.589036 0.081724 BFGS: 225 09:37:15 -44.591153 0.080079 BFGS: 226 09:37:15 -44.593188 0.078402 BFGS: 227 09:37:15 -44.595140 0.076698 BFGS: 228 09:37:15 -44.597012 0.074967 BFGS: 229 09:37:15 -44.598806 0.073212 BFGS: 230 09:37:15 -44.600522 0.071434 BFGS: 231 09:37:15 -44.602162 0.069635 BFGS: 232 09:37:15 -44.603729 0.067816 BFGS: 233 09:37:15 -44.605222 0.065977 BFGS: 234 09:37:16 -44.606644 0.064119 BFGS: 235 09:37:16 -44.607997 0.062243 BFGS: 236 09:37:16 -44.609280 0.060349 BFGS: 237 09:37:16 -44.610497 0.058437 BFGS: 238 09:37:16 -44.611648 0.056509 BFGS: 239 09:37:16 -44.612735 0.054563 BFGS: 240 09:37:16 -44.613758 0.052600 BFGS: 241 09:37:16 -44.614720 0.050619 BFGS: 242 09:37:16 -44.615621 0.048620 BFGS: 243 09:37:16 -44.616463 0.046603 BFGS: 244 09:37:16 -44.617248 0.044565 BFGS: 245 09:37:16 -44.617975 0.042508 BFGS: 246 09:37:16 -44.618647 0.040428 BFGS: 247 09:37:16 -44.619265 0.038324 BFGS: 248 09:37:16 -44.619830 0.036195 BFGS: 249 09:37:16 -44.620343 0.034038 BFGS: 250 09:37:16 -44.620805 0.031850 BFGS: 251 09:37:16 -44.621218 0.029627 BFGS: 252 09:37:16 -44.621582 0.027364 BFGS: 253 09:37:16 -44.621898 0.025056 BFGS: 254 09:37:16 -44.622169 0.022696 BFGS: 255 09:37:16 -44.622395 0.020273 BFGS: 256 09:37:16 -44.622577 0.017777 BFGS: 257 09:37:16 -44.622717 0.015192 BFGS: 258 09:37:16 -44.622816 0.013471 BFGS: 259 09:37:16 -44.622878 0.013717 BFGS: 260 09:37:16 -44.622906 0.013970 BFGS: 261 09:37:16 -44.622920 0.014081 BFGS: 262 09:37:16 -44.623000 0.014559 BFGS: 263 09:37:17 -44.623148 0.020332 BFGS: 264 09:37:17 -44.623415 0.016181 BFGS: 265 09:37:17 -44.623906 0.044287 BFGS: 266 09:37:17 -44.624634 0.026087 BFGS: 267 09:37:17 -44.625871 0.058483 BFGS: 268 09:37:17 -44.627476 0.069502 BFGS: 269 09:37:17 -44.629228 0.088972 BFGS: 270 09:37:17 -44.630752 0.092746 BFGS: 271 09:37:17 -44.632044 0.089845 BFGS: 272 09:37:17 -44.633213 0.091424 BFGS: 273 09:37:17 -44.634297 0.096303 BFGS: 274 09:37:17 -44.635329 0.098506 BFGS: 275 09:37:17 -44.636320 0.100151 BFGS: 276 09:37:17 -44.637280 0.100392 BFGS: 277 09:37:17 -44.638213 0.100141 BFGS: 278 09:37:17 -44.639120 0.098933 BFGS: 279 09:37:17 -44.640003 0.097337 BFGS: 280 09:37:17 -44.640860 0.094954 BFGS: 281 09:37:17 -44.641691 0.092296 BFGS: 282 09:37:17 -44.642492 0.088897 BFGS: 283 09:37:17 -44.643263 0.085364 BFGS: 284 09:37:17 -44.644001 0.081054 BFGS: 285 09:37:17 -44.644703 0.076805 BFGS: 286 09:37:17 -44.645367 0.071649 BFGS: 287 09:37:17 -44.645989 0.066856 BFGS: 288 09:37:17 -44.646568 0.060869 BFGS: 289 09:37:17 -44.647101 0.055748 BFGS: 290 09:37:17 -44.647585 0.048887 BFGS: 291 09:37:17 -44.648019 0.043693 BFGS: 292 09:37:17 -44.648400 0.035927 BFGS: 293 09:37:17 -44.648729 0.030759 BFGS: 294 09:37:18 -44.649004 0.022409 BFGS: 295 09:37:18 -44.649224 0.017162 BFGS: 296 09:37:18 -44.649392 0.015768 BFGS: 297 09:37:18 -44.649509 0.016544 BFGS: 298 09:37:18 -44.649584 0.017619 BFGS: 299 09:37:18 -44.649627 0.018270 BFGS: 300 09:37:18 -44.649673 0.018887 BFGS: 301 09:37:18 -44.649768 0.019359 BFGS: 302 09:37:18 -44.649860 0.019513 BFGS: 303 09:37:18 -44.649948 0.019054 BFGS: 304 09:37:18 -44.650072 0.018538 BFGS: 305 09:37:18 -44.650333 0.033658 BFGS: 306 09:37:18 -44.650919 0.050614 BFGS: 307 09:37:18 -44.651923 0.075190 BFGS: 308 09:37:18 -44.652630 0.086258 BFGS: 309 09:37:18 -44.653277 0.095145 BFGS: 310 09:37:18 -44.653924 0.105125 BFGS: 311 09:37:18 -44.654627 0.112224 BFGS: 312 09:37:18 -44.655351 0.119215 BFGS: 313 09:37:18 -44.656074 0.127680 BFGS: 314 09:37:18 -44.656811 0.135577 BFGS: 315 09:37:18 -44.657569 0.143703 BFGS: 316 09:37:18 -44.658368 0.151365 BFGS: 317 09:37:18 -44.659229 0.159003 BFGS: 318 09:37:18 -44.660185 0.166149 BFGS: 319 09:37:18 -44.661273 0.173270 BFGS: 320 09:37:18 -44.662535 0.180041 BFGS: 321 09:37:18 -44.663933 0.187774 BFGS: 322 09:37:18 -44.665255 0.196575 BFGS: 323 09:37:18 -44.666264 0.208848 BFGS: 324 09:37:19 -44.667014 0.218073 BFGS: 325 09:37:19 -44.667683 0.228827 BFGS: 326 09:37:19 -44.668250 0.218716 BFGS: 327 09:37:19 -44.668912 0.221497 BFGS: 328 09:37:19 -44.669523 0.181801 BFGS: 329 09:37:19 -44.670515 0.209554 BFGS: 330 09:37:19 -44.671261 0.152110 BFGS: 331 09:37:19 -44.671869 0.178065 BFGS: 332 09:37:19 -44.672421 0.167271 BFGS: 333 09:37:19 -44.672954 0.166692 BFGS: 334 09:37:19 -44.673407 0.149527 BFGS: 335 09:37:19 -44.673841 0.144494 BFGS: 336 09:37:19 -44.674267 0.130684 BFGS: 337 09:37:19 -44.674710 0.122870 BFGS: 338 09:37:19 -44.675164 0.111323 BFGS: 339 09:37:19 -44.675638 0.101602 BFGS: 340 09:37:19 -44.676126 0.090315 BFGS: 341 09:37:19 -44.676631 0.079166 BFGS: 342 09:37:19 -44.677146 0.067162 BFGS: 343 09:37:19 -44.677669 0.054807 BFGS: 344 09:37:19 -44.678194 0.041865 BFGS: 345 09:37:19 -44.678715 0.041713 BFGS: 346 09:37:19 -44.679195 0.044485 BFGS: 347 09:37:19 -44.679601 0.042789 BFGS: 348 09:37:19 -44.679910 0.033514 BFGS: 349 09:37:19 -44.680054 0.015201 BFGS: 350 09:37:19 -44.680085 0.013557 BFGS: 351 09:37:19 -44.680108 0.006085 BFGS: 352 09:37:20 -44.680113 0.005905 BFGS: 353 09:37:20 -44.680115 0.003605 BFGS: 354 09:37:20 -44.680115 0.001772 BFGS: 355 09:37:20 -44.680116 0.001601 BFGS: 356 09:37:20 -44.680116 0.001788 BFGS: 357 09:37:20 -44.680117 0.002727 BFGS: 358 09:37:20 -44.680119 0.003888 BFGS: 359 09:37:20 -44.680125 0.006593 BFGS: 360 09:37:20 -44.680140 0.010285 BFGS: 361 09:37:20 -44.680179 0.017694 BFGS: 362 09:37:20 -44.680256 0.026203 BFGS: 363 09:37:20 -44.680356 0.043454 BFGS: 364 09:37:20 -44.680482 0.059813 BFGS: 365 09:37:20 -44.680648 0.075212 BFGS: 366 09:37:20 -44.680859 0.082167 BFGS: 367 09:37:20 -44.681101 0.084000 BFGS: 368 09:37:20 -44.681353 0.059143 BFGS: 369 09:37:20 -44.681484 0.099125 BFGS: 370 09:37:20 -44.681619 0.007486 BFGS: 371 09:37:20 -44.681717 0.039332 BFGS: 372 09:37:20 -44.681823 0.055424 BFGS: 373 09:37:20 -44.681901 0.043642 BFGS: 374 09:37:20 -44.681982 0.038484 BFGS: 375 09:37:20 -44.682049 0.006256 BFGS: 376 09:37:20 -44.682075 0.022096 BFGS: 377 09:37:20 -44.682086 0.006955 BFGS: 378 09:37:21 -44.682088 0.001866 BFGS: 379 09:37:21 -44.682089 0.001883 BFGS: 380 09:37:21 -44.682089 0.001909 BFGS: 381 09:37:21 -44.682089 0.001967 BFGS: 382 09:37:21 -44.682090 0.002010 BFGS: 383 09:37:21 -44.682090 0.002697 BFGS: 384 09:37:21 -44.682092 0.004700 BFGS: 385 09:37:21 -44.682097 0.007760 BFGS: 386 09:37:21 -44.682109 0.012332 BFGS: 387 09:37:21 -44.682138 0.018237 BFGS: 388 09:37:21 -44.682210 0.021444 BFGS: 389 09:37:21 -44.682302 0.019073 BFGS: 390 09:37:21 -44.682397 0.014999 BFGS: 391 09:37:21 -44.682497 0.015282 BFGS: 392 09:37:21 -44.682560 0.017093 BFGS: 393 09:37:21 -44.682646 0.011622 BFGS: 394 09:37:21 -44.682705 0.012928 BFGS: 395 09:37:21 -44.682745 0.007340 BFGS: 396 09:37:21 -44.682755 0.010737 BFGS: 397 09:37:21 -44.682756 0.006653 BFGS: 398 09:37:21 -44.682758 0.002639 BFGS: 399 09:37:21 -44.682760 0.005953 BFGS: 400 09:37:21 -44.682760 0.007342 BFGS: 401 09:37:21 -44.682761 0.005209 BFGS: 402 09:37:21 -44.682762 0.001542 BFGS: 403 09:37:21 -44.682763 0.001209 BFGS: 404 09:37:21 -44.682763 0.001264 BFGS: 405 09:37:21 -44.682763 0.001231 BFGS: 406 09:37:21 -44.682763 0.001184 BFGS: 407 09:37:21 -44.682763 0.001182 BFGS: 408 09:37:21 -44.682764 0.002123 BFGS: 409 09:37:21 -44.682766 0.004119 BFGS: 410 09:37:21 -44.682771 0.007352 BFGS: 411 09:37:21 -44.682784 0.012582 BFGS: 412 09:37:21 -44.682812 0.020263 BFGS: 413 09:37:21 -44.682856 0.023858 BFGS: 414 09:37:21 -44.682913 0.039619 BFGS: 415 09:37:21 -44.682965 0.028583 BFGS: 416 09:37:21 -44.683020 0.035960 BFGS: 417 09:37:21 -44.683078 0.030290 BFGS: 418 09:37:21 -44.683132 0.039118 BFGS: 419 09:37:21 -44.683191 0.029795 BFGS: 420 09:37:21 -44.683239 0.040084 BFGS: 421 09:37:22 -44.683301 0.035170 BFGS: 422 09:37:22 -44.683334 0.063358 BFGS: 423 09:37:22 -44.683475 0.044714 BFGS: 424 09:37:22 -44.683644 0.026413 BFGS: 425 09:37:22 -44.683748 0.053104 BFGS: 426 09:37:22 -44.683901 0.107224 BFGS: 427 09:37:22 -44.684065 0.060325 BFGS: 428 09:37:22 -44.684056 0.055762 BFGS: 429 09:37:22 -44.684258 0.020076 BFGS: 430 09:37:22 -44.684317 0.061595 BFGS: 431 09:37:22 -44.684395 0.060043 BFGS: 432 09:37:22 -44.684469 0.056807 BFGS: 433 09:37:22 -44.684542 0.054873 BFGS: 434 09:37:22 -44.684620 0.051173 BFGS: 435 09:37:22 -44.684705 0.049058 BFGS: 436 09:37:22 -44.684801 0.042898 BFGS: 437 09:37:22 -44.684904 0.045868 BFGS: 438 09:37:22 -44.685023 0.027893 BFGS: 439 09:37:22 -44.685118 0.049531 BFGS: 440 09:37:22 -44.685235 0.055150 BFGS: 441 09:37:22 -44.685379 0.053722 BFGS: 442 09:37:22 -44.685544 0.049245 BFGS: 443 09:37:22 -44.685716 0.044182 BFGS: 444 09:37:22 -44.685892 0.039683 BFGS: 445 09:37:22 -44.686038 0.040882 BFGS: 446 09:37:22 -44.686222 0.025798 BFGS: 447 09:37:22 -44.686329 0.050519 BFGS: 448 09:37:22 -44.686455 0.047274 BFGS: 449 09:37:22 -44.686571 0.059774 BFGS: 450 09:37:22 -44.686725 0.038559 BFGS: 451 09:37:22 -44.686845 0.040986 BFGS: 452 09:37:22 -44.686968 0.030775 BFGS: 453 09:37:22 -44.687057 0.038716 BFGS: 454 09:37:22 -44.687165 0.028828 BFGS: 455 09:37:22 -44.687242 0.034964 BFGS: 456 09:37:22 -44.687324 0.031364 BFGS: 457 09:37:22 -44.687400 0.028277 BFGS: 458 09:37:22 -44.687471 0.024579 BFGS: 459 09:37:22 -44.687537 0.022976 BFGS: 460 09:37:22 -44.687602 0.020287 BFGS: 461 09:37:22 -44.687651 0.027076 BFGS: 462 09:37:22 -44.687711 0.018329 BFGS: 463 09:37:22 -44.687754 0.024180 BFGS: 464 09:37:22 -44.687803 0.021114 BFGS: 465 09:37:22 -44.687845 0.023673 BFGS: 466 09:37:22 -44.687883 0.013316 BFGS: 467 09:37:22 -44.687909 0.013894 BFGS: 468 09:37:22 -44.687916 0.017985 BFGS: 469 09:37:22 -44.687923 0.010829 BFGS: 470 09:37:22 -44.687926 0.010501 BFGS: 471 09:37:22 -44.687928 0.011075 BFGS: 472 09:37:23 -44.687928 0.008234 BFGS: 473 09:37:23 -44.687929 0.007374 BFGS: 474 09:37:23 -44.687931 0.007205 BFGS: 475 09:37:23 -44.687932 0.007258 BFGS: 476 09:37:23 -44.687935 0.007453 BFGS: 477 09:37:23 -44.687942 0.009551 BFGS: 478 09:37:23 -44.687954 0.014445 BFGS: 479 09:37:23 -44.687976 0.021128 BFGS: 480 09:37:23 -44.688012 0.026189 BFGS: 481 09:37:23 -44.688040 0.027019 BFGS: 482 09:37:23 -44.688067 0.025467 BFGS: 483 09:37:23 -44.688090 0.023604 BFGS: 484 09:37:23 -44.688114 0.020397 BFGS: 485 09:37:23 -44.688135 0.016755 BFGS: 486 09:37:23 -44.688154 0.013210 BFGS: 487 09:37:23 -44.688170 0.009508 BFGS: 488 09:37:23 -44.688183 0.006651 BFGS: 489 09:37:23 -44.688192 0.006426 BFGS: 490 09:37:23 -44.688198 0.007960 BFGS: 491 09:37:23 -44.688200 0.011642 BFGS: 492 09:37:23 -44.688201 0.007964 BFGS: 493 09:37:23 -44.688202 0.007460 BFGS: 494 09:37:23 -44.688204 0.007121 BFGS: 495 09:37:23 -44.688205 0.007262 BFGS: 496 09:37:23 -44.688206 0.007349 BFGS: 497 09:37:23 -44.688207 0.006516 BFGS: 498 09:37:23 -44.688207 0.005403 BFGS: 499 09:37:23 -44.688208 0.006076 BFGS: 500 09:37:23 -44.688209 0.007332 BFGS: 501 09:37:23 -44.688211 0.009433 BFGS: 502 09:37:23 -44.688217 0.012331 BFGS: 503 09:37:23 -44.688231 0.016197 BFGS: 504 09:37:23 -44.688264 0.018616 BFGS: 505 09:37:23 -44.688307 0.014515 BFGS: 506 09:37:23 -44.688360 0.005506 BFGS: 507 09:37:23 -44.688439 0.018404 BFGS: 508 09:37:23 -44.688571 0.026511 BFGS: 509 09:37:23 -44.688760 0.036505 BFGS: 510 09:37:23 -44.688982 0.040721 BFGS: 511 09:37:23 -44.689224 0.085426 BFGS: 512 09:37:23 -44.689358 0.062269 BFGS: 513 09:37:23 -44.689506 0.061835 BFGS: 514 09:37:23 -44.689630 0.058767 BFGS: 515 09:37:23 -44.689763 0.057180 BFGS: 516 09:37:23 -44.689868 0.053485 BFGS: 517 09:37:23 -44.689990 0.052685 BFGS: 518 09:37:23 -44.690080 0.048790 BFGS: 519 09:37:23 -44.690174 0.047808 BFGS: 520 09:37:23 -44.690251 0.044412 BFGS: 521 09:37:23 -44.690324 0.044099 BFGS: 522 09:37:23 -44.690382 0.040391 BFGS: 523 09:37:23 -44.690439 0.042675 BFGS: 524 09:37:24 -44.690481 0.036065 BFGS: 525 09:37:24 -44.690527 0.044340 BFGS: 526 09:37:24 -44.690561 0.036131 BFGS: 527 09:37:24 -44.690594 0.039245 BFGS: 528 09:37:24 -44.690624 0.031925 BFGS: 529 09:37:24 -44.690656 0.032070 BFGS: 530 09:37:24 -44.690695 0.021142 BFGS: 531 09:37:24 -44.690734 0.036216 BFGS: 532 09:37:24 -44.690797 0.017888 BFGS: 533 09:37:24 -44.690849 0.038356 BFGS: 534 09:37:24 -44.690920 0.041913 BFGS: 535 09:37:24 -44.690992 0.022783 BFGS: 536 09:37:24 -44.691044 0.021795 BFGS: 537 09:37:24 -44.691091 0.020644 BFGS: 538 09:37:24 -44.691134 0.020635 BFGS: 539 09:37:24 -44.691172 0.017980 BFGS: 540 09:37:24 -44.691207 0.028372 BFGS: 541 09:37:24 -44.691239 0.023198 BFGS: 542 09:37:24 -44.691266 0.024407 BFGS: 543 09:37:24 -44.691290 0.022681 BFGS: 544 09:37:24 -44.691310 0.023259 BFGS: 545 09:37:24 -44.691328 0.020638 BFGS: 546 09:37:24 -44.691345 0.025005 BFGS: 547 09:37:24 -44.691365 0.012730 BFGS: 548 09:37:24 -44.691382 0.037116 BFGS: 549 09:37:24 -44.691420 0.027914 BFGS: 550 09:37:24 -44.691476 0.011267 BFGS: 551 09:37:24 -44.691465 0.059905 BFGS: 552 09:37:24 -44.691467 0.036098 BFGS: 553 09:37:24 -44.691504 0.018199 BFGS: 554 09:37:24 -44.691533 0.008284 BFGS: 555 09:37:24 -44.691539 0.015153 BFGS: 556 09:37:24 -44.691548 0.019461 BFGS: 557 09:37:24 -44.691558 0.009945 BFGS: 558 09:37:24 -44.691567 0.012166 BFGS: 559 09:37:24 -44.691573 0.009509 BFGS: 560 09:37:24 -44.691570 0.023395 BFGS: 561 09:37:24 -44.691576 0.002397 BFGS: 562 09:37:24 -44.691577 0.001732 BFGS: 563 09:37:24 -44.691577 0.005991 BFGS: 564 09:37:24 -44.691578 0.001969 BFGS: 565 09:37:24 -44.691578 0.001392 BFGS: 566 09:37:24 -44.691578 0.001580 BFGS: 567 09:37:24 -44.691578 0.001506 BFGS: 568 09:37:24 -44.691579 0.001660 BFGS: 569 09:37:24 -44.691579 0.002263 BFGS: 570 09:37:24 -44.691580 0.003324 BFGS: 571 09:37:24 -44.691581 0.004134 BFGS: 572 09:37:24 -44.691582 0.001715 BFGS: 573 09:37:24 -44.691583 0.003852 BFGS: 574 09:37:24 -44.691583 0.000733 BFGS: 575 09:37:24 -44.691583 0.000435 BFGS: 576 09:37:24 -44.691583 0.000247 BFGS: 577 09:37:24 -44.691583 0.000050 BFGS: 578 09:37:24 -44.691583 0.000003 BFGS: 579 09:37:24 -44.691583 0.000002 BFGS: 580 09:37:24 -44.691583 0.000000 BFGS: 581 09:37:24 -44.691583 0.000000 BFGS: 582 09:37:24 -44.691583 0.000000 BFGS: 583 09:37:24 -44.691583 0.000000 Minimization converged after 583 steps. Maximum force component: 3.3749741704698573e-09 eV/Angstrom Maximum stress component: 3.792514371893664e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.72732761e-01 0.00000000e+00 3.73270394e-01] [3.27267239e-01 1.00000000e+00 6.26729606e-01] [1.72732761e-01 5.00000000e-01 3.73270394e-01] [8.27267239e-01 5.00000000e-01 6.26729606e-01] [7.38059166e-01 4.14887310e-18 5.97267154e-01] [2.61940834e-01 1.00000000e+00 4.02732846e-01] [2.38059166e-01 5.00000000e-01 5.97267154e-01] [7.61940834e-01 5.00000000e-01 4.02732846e-01] [9.61598747e-01 7.94330006e-01 9.92393545e-02] [3.84012528e-02 7.94330006e-01 9.00760646e-01] [4.61598747e-01 2.94330006e-01 9.92393545e-02] [5.38401253e-01 2.94330006e-01 9.00760646e-01] [3.84012528e-02 2.05669994e-01 9.00760646e-01] [9.61598747e-01 2.05669994e-01 9.92393545e-02] [5.38401253e-01 7.05669994e-01 9.00760646e-01] [4.61598747e-01 7.05669994e-01 9.92393545e-02]] cellpar = Cell([[9.773291420110478, -7.221951513972674e-16, 2.6052611982418377], [5.031738208508073e-16, 9.55476175327061, -1.946020309221795e-15], [-1.328181695619602, -5.8294923173910705e-16, 4.517454000941355]]) forces = [[ 5.25498129e-10 -1.67498050e-25 1.06036413e-09] [-5.25498129e-10 1.67498050e-25 -1.06036413e-09] [ 5.25498129e-10 -1.67498050e-25 1.06036413e-09] [-5.25498129e-10 1.67498050e-25 -1.06036413e-09] [-3.45986818e-10 1.43174254e-25 -9.33413885e-10] [ 3.45986818e-10 -1.43174254e-25 9.33413885e-10] [-3.45986818e-10 1.43174254e-25 -9.33413885e-10] [ 3.45986818e-10 -1.43174254e-25 9.33413885e-10] [ 3.37497417e-09 9.26209960e-11 -2.64458330e-09] [-3.37497417e-09 9.26209960e-11 2.64458330e-09] [ 3.37497417e-09 9.26209960e-11 -2.64458330e-09] [-3.37497417e-09 9.26209960e-11 2.64458330e-09] [-3.37497417e-09 -9.26209960e-11 2.64458330e-09] [ 3.37497417e-09 -9.26209960e-11 -2.64458330e-09] [-3.37497417e-09 -9.26209960e-11 2.64458330e-09] [ 3.37497417e-09 -9.26209960e-11 -2.64458330e-09]] stress = [ 3.79251437e-11 1.28419808e-12 2.66291281e-11 5.17111051e-27 -2.08279865e-11 -5.84718465e-27] energy per atom = -2.7067401662846766 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0